tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C25H29N3O5S — CID 138733727

IUPACtert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cn2c(C(C)=O)c1C
InChIInChI=1S/C25H29N3O5S/c1-7-32-23(30)18-11-17-10-16(12-28(17)21(14(18)2)15(3)29)22-26-19-8-9-27(13-20(19)34-22)24(31)33-25(4,5)6/h10-12H,7-9,13H2,1-6H3
InChIKeyVRRLORUOWQNMKQ-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 138733727) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID138733727
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Nametert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cn2c(C(C)=O)c1C
InChIInChI=1S/C25H29N3O5S/c1-7-32-23(30)18-11-17-10-16(12-28(17)21(14(18)2)15(3)29)22-26-19-8-9-27(13-20(19)34-22)24(31)33-25(4,5)6/h10-12H,7-9,13H2,1-6H3
InChIKeyVRRLORUOWQNMKQ-UHFFFAOYSA-N
XLogP5.04
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 138733727) is tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is CCOC(=O)c1cc2cc(-c3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cn2c(C(C)=O)c1C.
What is the InChIKey of tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is VRRLORUOWQNMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-7-32-23(30)18-11-17-10-16(12-28(17)21(14(18)2)15(3)29)22-26-19-8-9-27(13-20(19)34-22)24(31)33-25(4,5)6/h10-12H,7-9,13H2,1-6H3.
What are the key properties of tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-acetyl-7-ethoxycarbonyl-6-methylindolizin-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 138733727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).